Correlated dynamics of electrons with reduced two-electron density matrices

  • We present an approach to the correlated dynamics of many-electron systems. We show, that the twoelectron reduced density matrix (2RDM) can provide a suitable description of the real time evolution of a system. To achieve this, the hierarchy of equations of motion must be truncated in a practical way. Also, the computational effort, given that the 2RDM is represented by products of two-electron determinants, is discussed, and numerical model calculations are presented.

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Author:Boris Schäfer-Bung, Mathias Nest
Series (Serial Number):Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (paper 100)
Document Type:Postprint
Year of Completion:2008
Publishing Institution:Universität Potsdam
Release Date:2010/03/09
Source:Physical Review A 78 (2008), 012512, ISSN 1094-1622, DOI 10.1103/PhysRevA.78.012512
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
PACS Classification:30.00.00 ATOMIC AND MOLECULAR PHYSICS / 31.00.00 Electronic structure of atoms and molecules: theory / 31.10.+z Theory of electronic structure, electronic transitions, and chemical binding (for theory and mathematical methods applied to electronic structure of biomolecules, see 87.10.-e)
30.00.00 ATOMIC AND MOLECULAR PHYSICS / 31.00.00 Electronic structure of atoms and molecules: theory / 31.15.-p Calculations and mathematical techniques in atomic and molecular physics (see also 02.70.-c Computational techniques, in mathematical methods in physics)
70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 71.00.00 Electronic structure of bulk materials (see section 73 for electronic structure of surfaces, interfaces, low-dimensional structures, and nanomaterials; for electronic structure of superconductors, see 74.25.Jb) / 71.10.-w Theories and models of many-electron systems
Licence (German):License LogoKeine Nutzungslizenz vergeben - es gilt das deutsche Urheberrecht
Notes extern:
The original publication is available within the university network:
Physical Review A. - 78 (2008), 012512
ISSN 1094-1622
DOI 10.1103/PhysRevA.78.012512